K3MgPCO7
Alexandria ALEXAlex-ID: agm005282170 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E7_7_spg11
K3MgPCO7
2022-12-13 00:35:58.391322
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282170).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005282170
data_agm005282170
_cell_length_a 6.94745
_cell_length_b 5.67841
_cell_length_c 9.49632
_cell_angle_alpha 89.97194
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 374.63451
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.25000 0.75106 0.92964 1.00000
K2 K 0.01004 0.25054 0.70766 1.00000
K3 K 0.48996 0.25054 0.70766 1.00000
K4 K 0.51004 0.74946 0.29234 1.00000
K5 K 0.98996 0.74946 0.29234 1.00000
K6 K 0.75000 0.24894 0.07036 1.00000
Mg1 Mg 0.75000 0.75061 0.64877 1.00000
Mg2 Mg 0.25000 0.24939 0.35123 1.00000
P1 P 0.25000 0.74913 0.57817 1.00000
P2 P 0.75000 0.25087 0.42183 1.00000
C1 C 0.75000 0.74901 0.91819 1.00000
C2 C 0.25000 0.25099 0.08181 1.00000
O1 O 0.25000 0.25150 0.94586 1.00000
O2 O 0.75000 0.94577 0.84585 1.00000
O3 O 0.75000 0.55280 0.84540 1.00000
O4 O 0.06696 0.75047 0.67265 1.00000
O5 O 0.43304 0.75047 0.67265 1.00000
O6 O 0.25000 0.52429 0.48433 1.00000
O7 O 0.75000 0.02916 0.51831 1.00000
O8 O 0.25000 0.97084 0.48169 1.00000
O9 O 0.75000 0.47571 0.51567 1.00000
O10 O 0.56696 0.24953 0.32735 1.00000
O11 O 0.93304 0.24953 0.32735 1.00000
O12 O 0.25000 0.44720 0.15460 1.00000
O13 O 0.25000 0.05423 0.15415 1.00000
O14 O 0.75000 0.74850 0.05414 1.00000
